The electronic structure of ammonia was studied by the non-empirical SCF LCAO method, using a basis of gaussian lobe functions. A Mulliken population analysis was performed.doi:10.1016/0009-2614(65)80002-1B. TinlandElsevier B.V.Chemical Physics Letters...
Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites. Kyrlidis A,Cook S J,Chakraborty A K, et al. The Journal of Physical Chemistry . 1994Kyrlidis A,Cook S J,Chahraborty A K,et al.Electronic structure calculations of ammonia adsorption in H-ZSM-5 zeolites. The ...
The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous ...
Here, we present an atomic H*-mediated electrocatalytic flow-through system designed for the rapid and efficient degradation of organic pollutants through advanced peroxymonosulfate (PMS) activation. By strategically incorporating halogen coordination, we modulated the electronic structure of palladium (Pd...
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Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals Dissolving alkali metals in liquid ammonia leads to solvated electrons with varying concentration-dependent behavior. Here the authors shows that such systems can flip between electrolyte and metallic states ...
2. X-ray diffraction (XRD) patterns confirm the hexagonal wurtzite ZnO (JCPDS No.36-1451) as the common phase structure for all the as-prepared catalysts (Supplementary Fig. 9), but the characteristic peak of (101) planes exhibits a distinct shift towards the low angles (Fig. ...
Highly efficient decomposition of ammonia using high-entropy alloy catalysts. Nat. Commun. 10, 4011 (2019). Article PubMed PubMed Central Google Scholar Ding, Z. et al. High entropy intermetallic–oxide core–shell nanostructure as superb oxygen evolution reaction catalyst. Adv. Sustain. Syst....
Highly efficient decomposition of ammonia using high-entropy alloy catalysts. Nat. Commun. 10, 4011 (2019). Article PubMed PubMed Central Google Scholar Ding, Z. et al. High entropy intermetallic–oxide core–shell nanostructure as superb oxygen evolution reaction catalyst. Adv. Sustain. Syst....
Different from the mono-metallic amidoborane, two or more metal centers of MM’AB (multi metal amidoborane) always improve the hydrogen purity in the decomposition, because both of them suppress the liberation of ammonia and diborane at the meantime [83,84]. In this part, we summarized the ...